Program PWSCF v.5.4.0 starts on 22Mar2017 at 1:35:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 24 7 790 790 117 Max 25 25 8 799 799 123 Sum 1789 1789 509 57243 57243 8733 bravais-lattice index = 14 lattice parameter (alat) = 8.3866 a.u. unit-cell volume = 589.8728 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.386604 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 Dense grid: 57243 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 220, 100) NL pseudopotentials 0.46 Mb ( 110, 272) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 799) G-vector shells 0.00 Mb ( 239) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 220, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 0.28 Mb ( 2304, 8) Initial potential from superposition of free atoms starting charge 83.99663, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 23.5 secs total energy = -1169.53892798 Ry Harris-Foulkes estimate = -1170.59126768 Ry estimated scf accuracy < 1.36857834 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.0 total cpu time spent up to now is 40.4 secs total energy = -1168.86502661 Ry Harris-Foulkes estimate = -1171.33217192 Ry estimated scf accuracy < 7.82734290 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.0 total cpu time spent up to now is 56.5 secs total energy = -1170.11993713 Ry Harris-Foulkes estimate = -1170.20539428 Ry estimated scf accuracy < 0.30658076 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 68.0 secs total energy = -1170.16018261 Ry Harris-Foulkes estimate = -1170.16076017 Ry estimated scf accuracy < 0.00110131 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 4.5 total cpu time spent up to now is 87.3 secs total energy = -1170.16106938 Ry Harris-Foulkes estimate = -1170.16114717 Ry estimated scf accuracy < 0.00024693 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 99.1 secs total energy = -1170.16109652 Ry Harris-Foulkes estimate = -1170.16109750 Ry estimated scf accuracy < 0.00000286 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 115.8 secs total energy = -1170.16109735 Ry Harris-Foulkes estimate = -1170.16109765 Ry estimated scf accuracy < 0.00000095 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 127.8 secs total energy = -1170.16109745 Ry Harris-Foulkes estimate = -1170.16109745 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 143.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -75.0223 -75.0223 -75.0086 -75.0086 -75.0086 -75.0086 -75.0086 -75.0086 -40.7283 -40.7283 -40.7283 -40.7283 -40.7260 -40.7260 -40.6875 -40.6875 -39.0311 -39.0311 -39.0189 -39.0189 -39.0189 -39.0189 -39.0002 -39.0002 -38.9731 -38.9731 -38.9731 -38.9731 -38.9313 -38.9313 -38.9313 -38.9313 3.3167 3.3167 8.7154 8.7154 8.7154 8.7154 8.7267 8.7267 11.4886 11.4886 11.5015 11.5015 11.5015 11.5015 13.0528 13.0528 13.0528 13.0528 13.0920 13.0920 13.6033 13.6033 13.7505 13.7505 13.7505 13.7505 14.0436 14.0436 14.0436 14.0436 14.0569 14.0569 14.5386 14.5386 14.5386 14.5386 14.5733 14.5733 15.9207 15.9207 15.9713 15.9713 15.9713 15.9713 16.0783 16.0783 16.0783 16.0783 16.8398 16.8398 16.8930 16.8930 16.8930 16.8930 19.3712 19.3712 19.3712 19.3712 19.4221 19.4221 19.8919 19.8919 19.8919 19.8919 20.5272 20.5272 20.5291 20.5317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9706 0.9706 0.3979 0.3979 0.3979 0.3979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 7108 PWs) bands (ev): -75.0214 -75.0214 -75.0106 -75.0106 -75.0078 -75.0078 -75.0067 -75.0067 -40.7321 -40.7304 -40.7287 -40.7274 -40.7217 -40.7203 -40.6896 -40.6896 -39.0360 -39.0245 -39.0240 -39.0228 -39.0155 -39.0114 -39.0049 -38.9985 -38.9840 -38.9734 -38.9669 -38.9608 -38.9362 -38.9334 -38.9315 -38.9307 3.5226 3.5226 7.6404 7.6430 8.8435 8.8455 9.4440 9.4563 10.9420 10.9505 11.6147 11.6173 12.1537 12.1543 12.3914 12.4019 12.6722 12.6946 13.4623 13.4813 13.7467 13.7828 13.7881 13.8087 13.9708 13.9714 14.0108 14.0213 14.0684 14.0694 14.0761 14.0835 14.4091 14.4475 14.5180 14.5354 14.8111 14.8218 15.7160 15.7476 15.8009 15.8100 16.0148 16.0296 16.0635 16.0929 16.1722 16.2076 16.6183 16.6533 16.7897 16.8059 17.3298 17.3547 18.7494 18.7581 18.8709 18.9292 19.1678 19.2511 19.3601 19.3828 20.2731 20.2809 20.8016 20.8089 20.8500 20.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 7100 PWs) bands (ev): -75.0194 -75.0194 -75.0132 -75.0132 -75.0069 -75.0069 -75.0062 -75.0062 -40.7333 -40.7312 -40.7305 -40.7287 -40.7130 -40.7122 -40.6954 -40.6953 -39.0377 -39.0310 -39.0223 -39.0169 -39.0121 -39.0114 -39.0063 -39.0019 -38.9863 -38.9724 -38.9563 -38.9495 -38.9418 -38.9375 -38.9357 -38.9344 4.1279 4.1280 6.3262 6.3269 9.1996 9.2040 9.9426 9.9549 10.7243 10.7271 11.7042 11.7053 11.8057 11.8159 12.1633 12.1797 12.9378 12.9386 13.1337 13.1588 13.8004 13.8183 13.8856 13.8980 14.0266 14.0463 14.0670 14.0807 14.1443 14.1645 14.2332 14.2453 14.3865 14.4006 14.6985 14.6998 14.8844 14.8923 15.3323 15.3959 15.7411 15.7604 15.8915 15.9218 16.0896 16.1359 16.1884 16.2153 16.4696 16.5152 16.5731 16.6033 17.7908 17.8092 18.2984 18.3202 18.4246 18.4426 18.6078 18.6641 19.8486 19.8486 20.7693 20.7710 21.1682 21.1913 21.2580 21.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7160 PWs) bands (ev): -75.0174 -75.0174 -75.0174 -75.0174 -75.0072 -75.0072 -75.0072 -75.0072 -40.7327 -40.7327 -40.7306 -40.7306 -40.7040 -40.7040 -40.7036 -40.7036 -39.0361 -39.0361 -39.0181 -39.0181 -39.0108 -39.0108 -39.0071 -39.0071 -38.9782 -38.9782 -38.9452 -38.9452 -38.9420 -38.9420 -38.9406 -38.9406 5.0919 5.0919 5.0921 5.0921 9.7035 9.7035 9.7106 9.7106 11.1386 11.1386 11.1499 11.1499 11.9101 11.9101 11.9214 11.9214 13.2275 13.2275 13.2392 13.2392 13.7715 13.7715 13.7723 13.7723 13.9958 13.9958 14.0123 14.0123 14.0974 14.0974 14.1199 14.1199 14.6347 14.6347 14.6447 14.6447 15.0820 15.0820 15.1406 15.1406 15.7804 15.7804 15.8128 15.8128 16.1705 16.1705 16.2149 16.2149 16.3806 16.3806 16.4171 16.4171 17.9201 17.9201 17.9253 17.9253 18.3733 18.3733 18.4162 18.4162 21.2781 21.2781 21.2802 21.2802 21.3556 21.3556 21.3781 21.3781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 7109 PWs) bands (ev): -75.0209 -75.0209 -75.0110 -75.0110 -75.0079 -75.0079 -75.0064 -75.0064 -40.7328 -40.7317 -40.7273 -40.7271 -40.7196 -40.7181 -40.6916 -40.6915 -39.0369 -39.0267 -39.0247 -39.0209 -39.0130 -39.0089 -39.0068 -38.9985 -38.9846 -38.9778 -38.9608 -38.9564 -38.9384 -38.9382 -38.9315 -38.9298 3.7264 3.7265 7.4924 7.4970 8.3637 8.3686 9.7748 9.7824 10.8496 10.8546 11.5805 11.5873 11.8914 11.9024 12.4050 12.4090 12.8864 12.8904 13.4585 13.4606 13.6040 13.6116 13.9572 13.9683 13.9944 14.0130 14.0536 14.0670 14.1111 14.1142 14.1789 14.2045 14.3809 14.4056 14.5607 14.5894 14.9326 14.9397 15.6664 15.6998 15.7266 15.7554 15.9005 15.9220 16.0228 16.0601 16.1855 16.2183 16.5218 16.5651 16.8231 16.8370 17.4021 17.4560 18.6121 18.6281 18.7135 18.7417 19.2004 19.2161 19.4211 19.4752 19.7438 19.7810 20.9233 20.9330 21.1735 21.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 7134 PWs) bands (ev): -75.0193 -75.0193 -75.0138 -75.0138 -75.0081 -75.0081 -75.0066 -75.0066 -40.7328 -40.7318 -40.7287 -40.7281 -40.7132 -40.7123 -40.6971 -40.6970 -39.0374 -39.0311 -39.0244 -39.0177 -39.0111 -39.0096 -39.0045 -39.0012 -38.9866 -38.9755 -38.9553 -38.9497 -38.9434 -38.9419 -38.9335 -38.9322 4.3254 4.3256 6.4658 6.4673 8.5487 8.5510 9.8459 9.8502 10.8136 10.8192 11.1850 11.1938 12.1064 12.1182 12.5070 12.5264 12.8037 12.8204 13.2175 13.2271 13.6123 13.6323 13.8611 13.8718 13.9812 13.9988 14.0994 14.1121 14.2604 14.2685 14.3552 14.3810 14.4815 14.5055 14.7487 14.7819 14.9885 14.9995 15.3599 15.4164 15.6516 15.6851 15.7570 15.7752 16.0189 16.0618 16.1884 16.2251 16.3626 16.3943 16.6477 16.6736 17.6896 17.7383 18.3330 18.3565 18.5825 18.5924 19.2263 19.2467 19.7088 19.7217 19.9224 19.9392 20.7806 20.8040 21.1865 21.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 7108 PWs) bands (ev): -75.0164 -75.0164 -75.0164 -75.0164 -75.0066 -75.0066 -75.0066 -75.0066 -40.7314 -40.7314 -40.7295 -40.7295 -40.7049 -40.7049 -40.7043 -40.7043 -39.0353 -39.0353 -39.0206 -39.0206 -39.0078 -39.0078 -39.0056 -39.0056 -38.9791 -38.9791 -38.9518 -38.9518 -38.9408 -38.9408 -38.9358 -38.9358 5.2751 5.2751 5.2757 5.2757 9.1897 9.1897 9.1963 9.1963 11.0906 11.0906 11.0977 11.0977 12.2152 12.2152 12.2352 12.2352 13.0944 13.0944 13.1077 13.1077 13.6019 13.6019 13.6321 13.6321 14.1170 14.1170 14.1242 14.1242 14.2583 14.2583 14.2725 14.2725 14.6885 14.6885 14.6986 14.6986 15.1290 15.1290 15.1899 15.1899 15.6777 15.6777 15.7031 15.7031 16.1043 16.1043 16.1596 16.1596 16.4402 16.4402 16.4685 16.4685 17.8706 17.8706 17.8878 17.8878 18.8444 18.8444 18.8829 18.8829 20.2457 20.2457 20.2644 20.2644 20.6519 20.6519 20.6732 20.6732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 7103 PWs) bands (ev): -75.0171 -75.0171 -75.0134 -75.0134 -75.0081 -75.0081 -75.0069 -75.0069 -40.7312 -40.7304 -40.7271 -40.7271 -40.7115 -40.7106 -40.7012 -40.7011 -39.0359 -39.0311 -39.0268 -39.0209 -39.0080 -39.0068 -39.0011 -39.0006 -38.9851 -38.9773 -38.9585 -38.9568 -38.9416 -38.9383 -38.9329 -38.9315 4.9021 4.9025 6.6063 6.6083 7.6710 7.6736 9.0556 9.0588 11.1516 11.1556 11.3408 11.3455 12.1216 12.1259 12.3903 12.3992 12.9644 12.9705 13.1956 13.2010 13.3604 13.3908 13.6345 13.6534 14.0264 14.0526 14.2534 14.2594 14.3834 14.3883 14.5849 14.5889 14.6319 14.6614 14.8591 14.8875 15.0850 15.1238 15.3652 15.3827 15.4578 15.5070 15.5382 15.5667 15.9050 15.9438 16.0105 16.0607 16.4089 16.4270 16.7245 16.7368 17.6347 17.6742 18.2408 18.2559 18.9811 19.0002 19.2959 19.3211 19.5496 19.5945 19.8376 19.8495 20.5103 20.5221 20.9904 20.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 7142 PWs) bands (ev): -75.0159 -75.0159 -75.0159 -75.0159 -75.0081 -75.0081 -75.0081 -75.0081 -40.7292 -40.7292 -40.7279 -40.7279 -40.7072 -40.7072 -40.7066 -40.7066 -39.0334 -39.0334 -39.0252 -39.0252 -39.0050 -39.0050 -39.0022 -39.0022 -38.9790 -38.9790 -38.9625 -38.9625 -38.9372 -38.9372 -38.9334 -38.9334 5.7900 5.7900 5.7912 5.7912 8.1045 8.1045 8.1088 8.1088 11.4196 11.4196 11.4228 11.4228 12.4014 12.4014 12.4217 12.4217 12.8518 12.8518 12.8594 12.8594 13.3693 13.3693 13.3999 13.3999 14.2187 14.2187 14.2417 14.2417 14.4768 14.4768 14.4974 14.4974 14.8541 14.8541 14.8701 14.8701 15.1637 15.1637 15.2124 15.2124 15.4729 15.4729 15.4906 15.4906 15.9061 15.9061 15.9495 15.9495 16.6778 16.6778 16.7020 16.7020 17.6474 17.6474 17.6724 17.6724 19.1999 19.1999 19.2228 19.2228 19.5414 19.5414 19.5728 19.5728 20.9968 20.9968 21.0066 21.0066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7184 PWs) bands (ev): -75.0159 -75.0159 -75.0159 -75.0159 -75.0095 -75.0095 -75.0095 -75.0095 -40.7276 -40.7276 -40.7276 -40.7276 -40.7083 -40.7083 -40.7083 -40.7083 -39.0299 -39.0299 -39.0299 -39.0299 -39.0025 -39.0025 -39.0025 -39.0025 -38.9729 -38.9729 -38.9729 -38.9729 -38.9342 -38.9342 -38.9342 -38.9342 6.2919 6.2919 6.2919 6.2919 7.3656 7.3656 7.3656 7.3656 11.8003 11.8003 11.8003 11.8003 12.3351 12.3351 12.3351 12.3351 12.6159 12.6159 12.6159 12.6159 13.3082 13.3082 13.3082 13.3082 14.2435 14.2435 14.2435 14.2435 14.6837 14.6837 14.6837 14.6837 15.0246 15.0246 15.0246 15.0246 15.0984 15.0984 15.0984 15.0984 15.3301 15.3301 15.3301 15.3301 15.8368 15.8368 15.8368 15.8368 16.8680 16.8680 16.8680 16.8680 17.4549 17.4549 17.4549 17.4549 18.9426 18.9426 18.9426 18.9426 19.4767 19.4767 19.4767 19.4767 22.1085 22.1085 22.1085 22.1085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8067 0.8067 0.8067 0.8067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 7103 PWs) bands (ev): -75.0199 -75.0199 -75.0114 -75.0114 -75.0084 -75.0084 -75.0062 -75.0062 -40.7328 -40.7320 -40.7267 -40.7262 -40.7186 -40.7168 -40.6934 -40.6933 -39.0375 -39.0285 -39.0255 -39.0187 -39.0091 -39.0087 -39.0083 -38.9991 -38.9828 -38.9813 -38.9579 -38.9526 -38.9438 -38.9362 -38.9355 -38.9281 3.9284 3.9284 7.4437 7.4509 8.1735 8.1832 9.5144 9.5163 10.9203 10.9231 11.6205 11.6241 11.6335 11.6405 12.4016 12.4153 13.0428 13.0490 13.3714 13.3950 13.7859 13.8030 13.8513 13.8591 13.9990 14.0213 14.0425 14.0559 14.0678 14.0695 14.3684 14.3957 14.4449 14.4543 14.6193 14.6333 14.9678 14.9857 15.6416 15.6690 15.6726 15.7093 15.8797 15.8887 15.8988 15.9210 16.1983 16.2124 16.4602 16.5042 16.8411 16.8534 17.3804 17.4468 18.3100 18.3588 18.6848 18.7230 19.1717 19.1968 19.9361 19.9802 20.2329 20.2798 20.5607 20.5643 20.9274 20.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9678 0.9242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 7141 PWs) bands (ev): -75.0188 -75.0188 -75.0137 -75.0137 -75.0085 -75.0085 -75.0071 -75.0071 -40.7323 -40.7314 -40.7275 -40.7271 -40.7136 -40.7123 -40.6987 -40.6985 -39.0377 -39.0325 -39.0247 -39.0168 -39.0101 -39.0081 -39.0039 -39.0009 -38.9862 -38.9773 -38.9545 -38.9490 -38.9485 -38.9405 -38.9354 -38.9293 4.5207 4.5209 6.6030 6.6049 8.3518 8.3557 9.5409 9.5448 10.3546 10.3558 11.3142 11.3204 12.0360 12.0433 12.5318 12.5420 12.9102 12.9127 13.2463 13.2488 13.7257 13.7358 13.8672 13.8731 13.9939 14.0061 14.1134 14.1191 14.2051 14.2174 14.3983 14.4085 14.5890 14.6013 14.7867 14.8010 15.0073 15.0283 15.3777 15.4276 15.6235 15.6544 15.6998 15.7202 15.9222 15.9463 16.1357 16.1680 16.3332 16.3544 16.6682 16.6923 17.6089 17.6469 18.3473 18.3692 18.7215 18.7342 19.3227 19.3519 19.8341 19.8552 20.1111 20.1265 20.2962 20.3059 21.3337 21.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 7154 PWs) bands (ev): -75.0166 -75.0166 -75.0166 -75.0166 -75.0078 -75.0078 -75.0078 -75.0078 -40.7306 -40.7306 -40.7288 -40.7288 -40.7061 -40.7061 -40.7055 -40.7055 -39.0361 -39.0361 -39.0208 -39.0208 -39.0063 -39.0063 -39.0049 -39.0049 -38.9800 -38.9800 -38.9535 -38.9535 -38.9436 -38.9436 -38.9329 -38.9329 5.4554 5.4554 5.4560 5.4560 8.9887 8.9887 8.9947 8.9947 10.6732 10.6732 10.6757 10.6757 12.5071 12.5071 12.5155 12.5155 12.9346 12.9346 12.9420 12.9420 13.7661 13.7661 13.7836 13.7836 14.0713 14.0713 14.0911 14.0911 14.3061 14.3061 14.3202 14.3202 14.7033 14.7033 14.7189 14.7189 15.1719 15.1719 15.2357 15.2357 15.6064 15.6064 15.6411 15.6411 16.0112 16.0112 16.0512 16.0512 16.4443 16.4443 16.4666 16.4666 18.0648 18.0648 18.0845 18.0845 18.7649 18.7649 18.8030 18.8030 19.8574 19.8574 19.8748 19.8748 21.6263 21.6263 21.6418 21.6418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 7126 PWs) bands (ev): -75.0169 -75.0169 -75.0136 -75.0136 -75.0088 -75.0088 -75.0077 -75.0077 -40.7304 -40.7297 -40.7262 -40.7257 -40.7126 -40.7113 -40.7028 -40.7025 -39.0378 -39.0348 -39.0239 -39.0175 -39.0083 -39.0054 -39.0021 -39.0002 -38.9847 -38.9773 -38.9593 -38.9542 -38.9463 -38.9413 -38.9329 -38.9286 5.0900 5.0903 6.7456 6.7489 7.7492 7.7545 9.0312 9.0349 10.1367 10.1396 11.1548 11.1612 12.0384 12.0457 12.6689 12.6765 12.8170 12.8199 13.3058 13.3147 13.5020 13.5148 13.7656 13.7744 14.0424 14.0534 14.1411 14.1676 14.2885 14.3008 14.5105 14.5517 14.6763 14.7219 14.8982 14.9232 15.1332 15.1782 15.3686 15.3891 15.4783 15.4970 15.5509 15.5993 15.8530 15.8599 15.9569 15.9903 16.3990 16.4129 16.6956 16.7069 17.4069 17.4322 18.0788 18.0904 18.9362 18.9520 19.6180 19.6345 20.1167 20.1310 20.3272 20.3454 20.9526 20.9589 21.5570 21.5753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 7140 PWs) bands (ev): -75.0155 -75.0155 -75.0155 -75.0155 -75.0085 -75.0085 -75.0085 -75.0085 -40.7281 -40.7281 -40.7268 -40.7268 -40.7085 -40.7085 -40.7077 -40.7077 -39.0369 -39.0369 -39.0210 -39.0210 -39.0053 -39.0053 -39.0016 -39.0016 -38.9790 -38.9790 -38.9610 -38.9610 -38.9426 -38.9426 -38.9304 -38.9304 5.9611 5.9611 5.9624 5.9624 8.1809 8.1809 8.1858 8.1858 10.6382 10.6382 10.6416 10.6416 12.3554 12.3554 12.3603 12.3603 13.0282 13.0282 13.0442 13.0442 13.5582 13.5582 13.5786 13.5786 14.1639 14.1639 14.1790 14.1790 14.3558 14.3558 14.3887 14.3887 14.9080 14.9080 14.9304 14.9304 15.2340 15.2340 15.2841 15.2841 15.4560 15.4560 15.4883 15.4883 15.8657 15.8657 15.8946 15.8946 16.5888 16.5888 16.6061 16.6061 17.5416 17.5416 17.5604 17.5604 19.2343 19.2343 19.2539 19.2539 20.5589 20.5589 20.5771 20.5771 21.3433 21.3433 21.3523 21.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 7152 PWs) bands (ev): -75.0148 -75.0148 -75.0148 -75.0148 -75.0097 -75.0097 -75.0097 -75.0097 -40.7265 -40.7265 -40.7260 -40.7260 -40.7098 -40.7098 -40.7091 -40.7091 -39.0373 -39.0373 -39.0212 -39.0212 -39.0046 -39.0046 -39.0010 -39.0010 -38.9748 -38.9748 -38.9682 -38.9682 -38.9414 -38.9414 -38.9296 -38.9296 6.4494 6.4494 6.4507 6.4507 7.4997 7.4997 7.5021 7.5021 10.9020 10.9020 10.9062 10.9062 11.9399 11.9399 11.9429 11.9429 13.2887 13.2887 13.2935 13.2935 13.3708 13.3708 13.3745 13.3745 14.1175 14.1175 14.1199 14.1199 14.5044 14.5044 14.5303 14.5303 15.0707 15.0707 15.0950 15.0950 15.2023 15.2023 15.2288 15.2288 15.3764 15.3764 15.3854 15.3854 15.7990 15.7990 15.8012 15.8012 16.7103 16.7103 16.7112 16.7112 17.2942 17.2942 17.2964 17.2964 19.4752 19.4752 19.4829 19.4829 20.3284 20.3284 20.3323 20.3323 22.3515 22.3515 22.3637 22.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 7151 PWs) bands (ev): -75.0161 -75.0161 -75.0139 -75.0139 -75.0099 -75.0099 -75.0088 -75.0088 -40.7280 -40.7274 -40.7245 -40.7234 -40.7140 -40.7124 -40.7068 -40.7062 -39.0404 -39.0389 -39.0201 -39.0118 -39.0109 -39.0037 -39.0026 -39.0001 -38.9825 -38.9746 -38.9616 -38.9516 -38.9509 -38.9489 -38.9302 -38.9275 5.6332 5.6336 6.9980 7.0047 7.7286 7.7398 8.7283 8.7312 9.5823 9.5870 10.4925 10.5022 11.5021 11.5100 12.2380 12.2405 13.0751 13.0785 13.4821 13.4841 13.6634 13.6694 13.8153 13.8241 13.9641 13.9956 14.1665 14.1711 14.1714 14.2033 14.3694 14.3821 14.8520 14.8609 15.0810 15.1035 15.2966 15.3528 15.4112 15.4275 15.4385 15.4478 15.6145 15.6797 15.6868 15.7002 15.8355 15.8619 16.4261 16.4395 16.6334 16.6334 17.1472 17.1617 17.5738 17.5897 19.5048 19.5140 20.6905 20.7080 20.7584 20.7644 21.4409 21.4437 21.5111 21.5230 21.5387 21.5516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 7148 PWs) bands (ev): -75.0143 -75.0143 -75.0143 -75.0143 -75.0099 -75.0099 -75.0099 -75.0099 -40.7254 -40.7254 -40.7242 -40.7242 -40.7115 -40.7115 -40.7104 -40.7104 -39.0408 -39.0408 -39.0157 -39.0157 -39.0061 -39.0061 -39.0015 -39.0015 -38.9761 -38.9761 -38.9600 -38.9600 -38.9495 -38.9495 -38.9283 -38.9283 6.4380 6.4380 6.4397 6.4397 8.1225 8.1225 8.1284 8.1284 9.9318 9.9318 9.9381 9.9381 11.5547 11.5547 11.5584 11.5584 13.3790 13.3790 13.3947 13.3947 13.7415 13.7415 13.7549 13.7549 14.0349 14.0349 14.0576 14.0576 14.2374 14.2374 14.2521 14.2521 15.1000 15.1000 15.1240 15.1240 15.3631 15.3631 15.3894 15.3894 15.5143 15.5143 15.5580 15.5580 15.7473 15.7473 15.7628 15.7628 16.5299 16.5299 16.5479 16.5479 17.1832 17.1832 17.1994 17.1994 20.2076 20.2076 20.2252 20.2252 21.5031 21.5031 21.5184 21.5184 22.2983 22.2983 22.3141 22.3141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 7108 PWs) bands (ev): -75.0130 -75.0130 -75.0130 -75.0130 -75.0099 -75.0099 -75.0099 -75.0099 -40.7230 -40.7230 -40.7221 -40.7221 -40.7134 -40.7134 -40.7122 -40.7122 -39.0421 -39.0421 -39.0132 -39.0132 -39.0061 -39.0061 -39.0022 -39.0022 -38.9709 -38.9709 -38.9637 -38.9637 -38.9511 -38.9511 -38.9276 -38.9276 6.8950 6.8950 6.8980 6.8980 7.7321 7.7321 7.7379 7.7379 9.9933 9.9933 10.0005 10.0005 10.9805 10.9805 10.9852 10.9852 13.5529 13.5529 13.5576 13.5576 13.7422 13.7422 13.7439 13.7439 13.9574 13.9574 13.9610 13.9610 14.2002 14.2002 14.2188 14.2188 15.2677 15.2677 15.2905 15.2905 15.4314 15.4314 15.4410 15.4410 15.5277 15.5277 15.5465 15.5465 15.6998 15.6998 15.7057 15.7057 16.5788 16.5788 16.5865 16.5865 16.9650 16.9650 16.9719 16.9719 20.7988 20.7988 20.8077 20.8077 21.7307 21.7307 21.7439 21.7439 22.7572 22.7572 22.7853 22.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0033 0.0033 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7088 PWs) bands (ev): -75.0111 -75.0111 -75.0111 -75.0111 -75.0111 -75.0111 -75.0111 -75.0111 -40.7182 -40.7182 -40.7182 -40.7182 -40.7182 -40.7182 -40.7159 -40.7159 -39.0437 -39.0437 -39.0066 -39.0066 -39.0066 -39.0066 -39.0066 -39.0066 -38.9618 -38.9618 -38.9618 -38.9618 -38.9618 -38.9618 -38.9272 -38.9272 7.4858 7.4858 7.4858 7.4858 7.4858 7.4858 7.4969 7.4969 10.0678 10.0678 10.0815 10.0815 10.0815 10.0815 10.0815 10.0815 13.7704 13.7704 13.7842 13.7842 13.7842 13.7842 13.7842 13.7842 13.9477 13.9477 13.9563 13.9563 13.9563 13.9563 13.9563 13.9563 15.4806 15.4806 15.4836 15.4836 15.4836 15.4836 15.4836 15.4836 15.6173 15.6173 15.6173 15.6173 15.6173 15.6173 15.6916 15.6916 16.6404 16.6404 16.6720 16.6720 16.6720 16.6720 16.6720 16.6720 22.2126 22.2126 22.2739 22.2739 22.2739 22.2739 22.2739 22.2739 22.6483 22.6483 22.6488 22.6493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1667 ( 7134 PWs) bands (ev): -75.0194 -75.0194 -75.0135 -75.0135 -75.0081 -75.0081 -75.0067 -75.0067 -40.7329 -40.7317 -40.7288 -40.7281 -40.7131 -40.7122 -40.6971 -40.6970 -39.0374 -39.0313 -39.0243 -39.0176 -39.0109 -39.0101 -39.0046 -39.0010 -38.9866 -38.9756 -38.9550 -38.9502 -38.9431 -38.9415 -38.9341 -38.9319 4.3254 4.3255 6.4661 6.4670 8.5446 8.5457 9.8434 9.8503 10.8403 10.8466 11.2676 11.2773 12.0824 12.0862 12.2020 12.2119 12.9395 12.9484 13.2326 13.2499 13.7553 13.7621 13.9109 13.9238 13.9316 13.9507 14.1494 14.1691 14.2819 14.3064 14.3537 14.3727 14.3920 14.3972 14.7593 14.7784 14.9454 14.9548 15.3520 15.4108 15.6873 15.7136 15.7543 15.7836 15.9964 16.0430 16.1811 16.2054 16.3535 16.3932 16.6179 16.6440 17.7765 17.8206 18.4271 18.4566 18.6015 18.6252 19.1006 19.1264 19.5771 19.5894 20.1194 20.1358 20.5831 20.5945 21.1374 21.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1667 ( 7108 PWs) bands (ev): -75.0162 -75.0162 -75.0162 -75.0162 -75.0068 -75.0068 -75.0068 -75.0068 -40.7314 -40.7314 -40.7296 -40.7296 -40.7048 -40.7048 -40.7043 -40.7043 -39.0354 -39.0354 -39.0205 -39.0205 -39.0078 -39.0078 -39.0057 -39.0057 -38.9790 -38.9790 -38.9519 -38.9519 -38.9405 -38.9405 -38.9360 -38.9360 5.2751 5.2751 5.2755 5.2755 9.1809 9.1809 9.1854 9.1854 11.2567 11.2567 11.2684 11.2684 11.9060 11.9060 11.9129 11.9129 13.1782 13.1782 13.1863 13.1863 13.8160 13.8160 13.8259 13.8259 13.9969 13.9969 14.0177 14.0177 14.3167 14.3167 14.3382 14.3382 14.6367 14.6367 14.6452 14.6452 15.1143 15.1143 15.1768 15.1768 15.6825 15.6825 15.7195 15.7195 16.0702 16.0702 16.1195 16.1195 16.3986 16.3986 16.4251 16.4251 18.1991 18.1991 18.2194 18.2194 18.5767 18.5767 18.6177 18.6177 20.1801 20.1801 20.1946 20.1946 20.6809 20.6809 20.6875 20.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3333 ( 7142 PWs) bands (ev): -75.0157 -75.0157 -75.0157 -75.0157 -75.0084 -75.0084 -75.0084 -75.0084 -40.7292 -40.7292 -40.7280 -40.7280 -40.7071 -40.7071 -40.7066 -40.7066 -39.0335 -39.0335 -39.0250 -39.0250 -39.0052 -39.0052 -39.0020 -39.0020 -38.9790 -38.9790 -38.9625 -38.9625 -38.9370 -38.9370 -38.9334 -38.9334 5.7901 5.7901 5.7908 5.7908 8.1036 8.1036 8.1056 8.1056 11.6811 11.6811 11.6951 11.6951 11.8880 11.8880 11.8964 11.8964 13.1063 13.1063 13.1206 13.1206 13.4114 13.4114 13.4263 13.4263 14.1298 14.1298 14.1463 14.1463 14.6506 14.6506 14.6565 14.6565 14.7863 14.7863 14.8092 14.8092 15.1682 15.1682 15.2337 15.2337 15.4066 15.4066 15.4678 15.4678 15.8818 15.8818 15.9223 15.9223 16.5947 16.5947 16.6189 16.6189 17.8488 17.8488 17.8789 17.8789 19.1971 19.1971 19.2278 19.2278 19.4867 19.4867 19.4957 19.4957 20.8097 20.8097 20.8185 20.8185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.5000 0.3333 ( 7140 PWs) bands (ev): -75.0154 -75.0154 -75.0154 -75.0154 -75.0086 -75.0086 -75.0086 -75.0086 -40.7281 -40.7281 -40.7268 -40.7268 -40.7084 -40.7084 -40.7077 -40.7077 -39.0369 -39.0369 -39.0210 -39.0210 -39.0055 -39.0055 -39.0014 -39.0014 -38.9791 -38.9791 -38.9609 -38.9609 -38.9426 -38.9426 -38.9303 -38.9303 5.9612 5.9612 5.9621 5.9621 8.1801 8.1801 8.1834 8.1834 10.6620 10.6620 10.6652 10.6652 12.2620 12.2620 12.2666 12.2666 13.0871 13.0871 13.1038 13.1038 13.6109 13.6109 13.6221 13.6221 14.0640 14.0640 14.0809 14.0809 14.4686 14.4686 14.4895 14.4895 14.8827 14.8827 14.9058 14.9058 15.2389 15.2389 15.2871 15.2871 15.4315 15.4315 15.4900 15.4900 15.8481 15.8481 15.8763 15.8763 16.5528 16.5528 16.5728 16.5728 17.6078 17.6078 17.6310 17.6310 19.2690 19.2690 19.2904 19.2904 20.4977 20.4977 20.5102 20.5102 21.2698 21.2698 21.2883 21.2883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.8874 ev ! total energy = -1170.16109745 Ry Harris-Foulkes estimate = -1170.16109745 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -699.82544460 Ry hartree contribution = 401.13970934 Ry xc contribution = -141.69597133 Ry ewald contribution = -729.77932287 Ry smearing contrib. (-TS) = -0.00006798 Ry convergence has been achieved in 9 iterations Writing output data file CoSi.save init_run : 10.20s CPU 5.44s WALL ( 1 calls) electrons : 209.90s CPU 136.82s WALL ( 1 calls) Called by init_run: wfcinit : 9.20s CPU 4.88s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 179.54s CPU 120.69s WALL ( 9 calls) sum_band : 26.86s CPU 14.31s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.07s CPU 0.04s WALL ( 10 calls) newd : 3.70s CPU 1.89s WALL ( 10 calls) mix_rho : 0.05s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.16s WALL ( 456 calls) cegterg : 175.85s CPU 118.79s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.43s CPU 1.73s WALL ( 216 calls) addusdens : 0.28s CPU 0.18s WALL ( 9 calls) Called by *egterg: h_psi : 118.89s CPU 73.36s WALL ( 862 calls) s_psi : 5.62s CPU 3.43s WALL ( 862 calls) g_psi : 0.08s CPU 0.05s WALL ( 622 calls) cdiaghg : 45.28s CPU 36.68s WALL ( 838 calls) cegterg:over : 5.44s CPU 4.13s WALL ( 622 calls) cegterg:upda : 3.53s CPU 2.23s WALL ( 622 calls) cegterg:last : 0.71s CPU 0.74s WALL ( 216 calls) cdiaghg:chol : 1.50s CPU 1.19s WALL ( 838 calls) cdiaghg:inve : 0.98s CPU 0.83s WALL ( 838 calls) cdiaghg:para : 2.96s CPU 2.34s WALL ( 1676 calls) Called by h_psi: h_psi:vloc : 102.78s CPU 63.64s WALL ( 862 calls) h_psi:vnl : 15.94s CPU 9.64s WALL ( 862 calls) add_vuspsi : 9.20s CPU 5.49s WALL ( 862 calls) General routines calbec : 9.74s CPU 5.67s WALL ( 1078 calls) fft : 0.26s CPU 0.15s WALL ( 186 calls) fftw : 119.99s CPU 72.72s WALL ( 292980 calls) Parallel routines fft_scatter : 96.33s CPU 59.22s WALL ( 293166 calls) PWSCF : 3m50.57s CPU 2m34.06s WALL This run was terminated on: 1:38:24 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=